tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C41H53N5O8S2 — CID 123232891

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 123232891) has the molecular formula C41H53N5O8S2 and a molecular weight of 808.04 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 123232891
• Molecular Formula: C41H53N5O8S2
• Molecular Weight: 808.04 g/mol
• Exact Mass: 807.33
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nccs3)cccc21
• InChI: InChI=1S/C41H53N5O8S2/c1-25(2)46-31-15-11-14-30(36-42-18-19-55-36)35(31)43-39(46)53-28-21-32-33(47)23-41(38(50)44-56(51,52)29-16-17-29)22-27(41)13-10-8-6-7-9-12-26(37(49)45(32)24-28)20-34(48)54-40(3,4)5/h10-11,13-15,18-19,25-29,32H,6-9,12,16-17,20-24H2,1-5H3,(H,44,50)/b13-10-/t26-,27-,28-,32+,41-/m1/s1
• InChIKey: SZTYDURZAULXFM-IRFWMGRISA-N
• XLogP: 6.53
• TPSA: 166.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 123232891) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nccs3)cccc21.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is SZTYDURZAULXFM-IRFWMGRISA-N. The full InChI is InChI=1S/C41H53N5O8S2/c1-25(2)46-31-15-11-14-30(36-42-18-19-55-36)35(31)43-39(46)53-28-21-32-33(47)23-41(38(50)44-56(51,52)29-16-17-29)22-27(41)13-10-8-6-7-9-12-26(37(49)45(32)24-28)20-34(48)54-40(3,4)5/h10-11,13-15,18-19,25-29,32H,6-9,12,16-17,20-24H2,1-5H3,(H,44,50)/b13-10-/t26-,27-,28-,32+,41-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 808.04 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 123232891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).